REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2gpz_1_A DATA FIRST_RESID 5 DATA SEQUENCE MILSVHILDQ QTGKPAPGVE VVLEQKKDXG WTQLNTGHTD QDGRIKALWP DATA SEQUENCE EKAAAPGDYR VIFKTGQYFE SKKLDTFFPE IPVEFHISKT NEHYHVPLLL DATA SEQUENCE SQYGYSTYRG S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.497 176.300 0.328 0.000 1.140 5 M CA 0.000 55.461 55.300 0.268 0.000 0.988 5 M CB 0.000 32.749 32.600 0.249 0.000 1.302 6 I N 3.368 124.033 120.570 0.157 0.000 2.465 6 I HA 0.629 4.800 4.170 0.002 0.000 0.291 6 I C -0.806 175.309 176.117 -0.002 0.000 1.014 6 I CA -0.991 60.295 61.300 -0.023 0.000 1.093 6 I CB 2.195 39.850 38.000 -0.576 0.000 1.267 6 I HN 0.461 nan 8.210 nan 0.000 0.431 7 L N 5.048 126.311 121.223 0.067 0.000 2.349 7 L HA 0.680 5.021 4.340 0.002 0.000 0.278 7 L C -0.415 176.448 176.870 -0.013 0.000 0.996 7 L CA -0.014 54.841 54.840 0.024 0.000 0.825 7 L CB 1.375 43.456 42.059 0.036 0.000 1.243 7 L HN 0.802 nan 8.230 nan 0.000 0.412 8 S N 2.498 118.174 115.700 -0.040 0.000 2.536 8 S HA 0.885 5.356 4.470 0.002 0.000 0.298 8 S C -0.527 174.102 174.600 0.048 0.000 1.083 8 S CA -0.530 57.676 58.200 0.011 0.000 0.995 8 S CB 1.962 65.171 63.200 0.014 0.000 1.058 8 S HN 1.211 nan 8.310 nan 0.000 0.488 9 V N 0.077 120.054 119.914 0.105 0.000 2.962 9 V HA 0.828 4.949 4.120 0.002 0.000 0.313 9 V C -1.098 175.124 176.094 0.214 0.000 1.099 9 V CA -0.763 61.621 62.300 0.140 0.000 0.971 9 V CB 1.978 33.906 31.823 0.175 0.000 1.028 9 V HN 1.110 nan 8.190 nan 0.000 0.430 10 H N 2.337 121.453 119.070 0.076 0.000 2.954 10 H HA 0.672 5.229 4.556 0.002 0.000 0.361 10 H C -2.020 173.270 175.328 -0.063 0.000 1.122 10 H CA -1.052 55.010 56.048 0.024 0.000 1.217 10 H CB 2.028 31.806 29.762 0.027 0.000 1.776 10 H HN 0.750 nan 8.280 nan 0.000 0.533 11 I N 3.514 124.060 120.570 -0.039 0.000 2.404 11 I HA 0.277 4.449 4.170 0.002 0.000 0.293 11 I C -0.485 175.588 176.117 -0.073 0.000 0.992 11 I CA -0.851 60.333 61.300 -0.194 0.000 1.149 11 I CB 2.211 40.039 38.000 -0.285 0.000 1.315 11 I HN 0.374 nan 8.210 nan 0.000 0.446 12 L N 5.730 126.909 121.223 -0.072 0.000 2.319 12 L HA 0.404 4.746 4.340 0.002 0.000 0.281 12 L C -0.463 176.414 176.870 0.012 0.000 1.005 12 L CA -0.454 54.395 54.840 0.015 0.000 0.828 12 L CB 1.142 43.246 42.059 0.074 0.000 1.227 12 L HN 0.525 nan 8.230 nan 0.000 0.415 13 D N 3.101 123.525 120.400 0.039 0.000 2.339 13 D HA 0.004 4.645 4.640 0.002 0.000 0.256 13 D C 0.479 176.857 176.300 0.129 0.000 1.214 13 D CA 0.249 54.317 54.000 0.115 0.000 0.877 13 D CB 1.835 42.736 40.800 0.169 0.000 1.111 13 D HN 0.589 nan 8.370 nan 0.000 0.478 14 Q N 2.228 122.119 119.800 0.152 0.000 2.389 14 Q HA -0.055 4.287 4.340 0.002 0.000 0.204 14 Q C 1.492 177.568 176.000 0.127 0.000 0.944 14 Q CA 0.839 56.718 55.803 0.126 0.000 0.908 14 Q CB 0.324 29.138 28.738 0.127 0.000 1.002 14 Q HN 0.442 nan 8.270 nan 0.000 0.493 15 Q N -1.437 118.460 119.800 0.162 0.000 2.172 15 Q HA -0.069 4.272 4.340 0.002 0.000 0.200 15 Q C 1.758 177.827 176.000 0.115 0.000 0.964 15 Q CA 1.843 57.731 55.803 0.141 0.000 0.855 15 Q CB 0.215 29.060 28.738 0.177 0.000 0.918 15 Q HN 0.533 nan 8.270 nan 0.000 0.444 16 T N -5.851 108.776 114.554 0.122 0.000 2.990 16 T HA 0.319 4.671 4.350 0.002 0.000 0.249 16 T C 1.461 176.208 174.700 0.078 0.000 1.039 16 T CA 0.399 62.558 62.100 0.097 0.000 1.036 16 T CB 0.494 69.427 68.868 0.108 0.000 0.994 16 T HN 0.309 nan 8.240 nan 0.000 0.489 17 G N 2.030 110.879 108.800 0.081 0.000 2.148 17 G HA2 -0.200 3.761 3.960 0.002 0.000 0.254 17 G HA3 -0.200 3.761 3.960 0.002 0.000 0.254 17 G C -0.088 174.847 174.900 0.059 0.000 0.981 17 G CA 0.338 45.477 45.100 0.065 0.000 0.670 17 G HN 0.687 nan 8.290 nan 0.000 0.528 18 K N -0.108 120.333 120.400 0.068 0.000 2.281 18 K HA 0.575 4.896 4.320 0.002 0.000 0.242 18 K C -2.772 173.863 176.600 0.060 0.000 0.971 18 K CA -2.215 54.107 56.287 0.059 0.000 0.834 18 K CB 1.718 34.255 32.500 0.061 0.000 1.181 18 K HN -0.058 nan 8.250 nan 0.000 0.435 19 P HA 0.019 nan 4.420 nan 0.000 0.269 19 P C -0.996 176.315 177.300 0.018 0.000 1.215 19 P CA -0.099 63.022 63.100 0.035 0.000 0.780 19 P CB 0.414 32.134 31.700 0.032 0.000 0.898 20 A N 3.800 126.586 122.820 -0.057 0.000 2.260 20 A HA 0.541 4.862 4.320 0.002 0.000 0.312 20 A C -2.268 175.229 177.584 -0.147 0.000 1.321 20 A CA -1.495 50.440 52.037 -0.170 0.000 0.928 20 A CB -0.167 18.498 19.000 -0.557 0.000 1.158 20 A HN 0.343 nan 8.150 nan 0.000 0.542 21 P HA 0.417 nan 4.420 nan 0.000 0.282 21 P C 0.721 178.062 177.300 0.068 0.000 1.259 21 P CA 0.670 63.790 63.100 0.034 0.000 0.826 21 P CB 1.228 32.968 31.700 0.067 0.000 1.064 22 G N 0.213 109.060 108.800 0.079 0.000 2.225 22 G HA2 -0.181 3.780 3.960 0.002 0.000 0.267 22 G HA3 -0.181 3.780 3.960 0.002 0.000 0.267 22 G C -0.135 174.870 174.900 0.175 0.000 1.024 22 G CA 0.034 45.213 45.100 0.132 0.000 0.784 22 G HN 0.494 nan 8.290 nan 0.000 0.507 23 V N 0.391 120.341 119.914 0.061 0.000 2.406 23 V HA 0.383 4.504 4.120 0.002 0.000 0.272 23 V C 0.808 176.864 176.094 -0.063 0.000 1.043 23 V CA -0.708 61.583 62.300 -0.015 0.000 0.915 23 V CB 1.727 33.429 31.823 -0.201 0.000 0.988 23 V HN 0.462 nan 8.190 nan 0.000 0.466 24 E N 3.701 123.806 120.200 -0.158 0.000 2.344 24 E HA 0.380 4.731 4.350 0.002 0.000 0.270 24 E C -1.293 175.124 176.600 -0.304 0.000 1.021 24 E CA -0.223 55.871 56.400 -0.510 0.000 0.887 24 E CB 1.180 30.613 29.700 -0.446 0.000 0.997 24 E HN 0.527 nan 8.360 nan 0.000 0.429 25 V N 4.971 124.682 119.914 -0.339 0.000 2.577 25 V HA 0.269 4.390 4.120 0.002 0.000 0.303 25 V C -0.477 175.452 176.094 -0.276 0.000 1.042 25 V CA -0.912 61.191 62.300 -0.328 0.000 0.872 25 V CB 1.881 33.488 31.823 -0.360 0.000 0.998 25 V HN 0.461 nan 8.190 nan 0.000 0.423 26 V N 5.661 125.414 119.914 -0.269 0.000 2.398 26 V HA 0.477 4.598 4.120 0.002 0.000 0.286 26 V C -0.344 175.647 176.094 -0.172 0.000 1.026 26 V CA -0.560 61.632 62.300 -0.180 0.000 0.868 26 V CB 1.640 33.374 31.823 -0.149 0.000 0.982 26 V HN 0.686 nan 8.190 nan 0.000 0.443 27 L N 5.432 126.603 121.223 -0.087 0.000 2.282 27 L HA 0.640 4.981 4.340 0.002 0.000 0.288 27 L C -0.151 176.723 176.870 0.007 0.000 1.033 27 L CA 0.569 55.389 54.840 -0.033 0.000 0.807 27 L CB 1.109 43.192 42.059 0.041 0.000 1.209 27 L HN 0.729 nan 8.230 nan 0.000 0.423 28 E N 3.164 123.365 120.200 0.001 0.000 2.369 28 E HA 0.422 4.773 4.350 0.002 0.000 0.270 28 E C -1.599 175.073 176.600 0.120 0.000 0.909 28 E CA -0.837 55.602 56.400 0.065 0.000 0.775 28 E CB 2.282 32.014 29.700 0.054 0.000 1.270 28 E HN 0.599 nan 8.360 nan 0.000 0.445 29 Q N 1.682 121.525 119.800 0.072 0.000 2.353 29 Q HA 0.268 4.610 4.340 0.002 0.000 0.268 29 Q C -1.234 174.655 176.000 -0.184 0.000 1.045 29 Q CA -0.765 54.914 55.803 -0.207 0.000 0.811 29 Q CB 1.707 30.245 28.738 -0.333 0.000 1.305 29 Q HN 0.291 nan 8.270 nan 0.000 0.447 30 K N 2.251 122.360 120.400 -0.484 0.000 2.349 30 K HA 0.297 4.618 4.320 0.002 0.000 0.289 30 K C -0.647 175.631 176.600 -0.537 0.000 1.064 30 K CA 0.180 55.953 56.287 -0.857 0.000 0.947 30 K CB 0.433 32.231 32.500 -1.169 0.000 1.007 30 K HN 0.571 nan 8.250 nan 0.000 0.478 31 K N 2.084 122.221 120.400 -0.439 0.000 2.316 31 K HA 0.423 4.745 4.320 0.002 0.000 0.234 31 K C -0.060 176.379 176.600 -0.267 0.000 1.054 31 K CA 0.077 56.192 56.287 -0.286 0.000 0.879 31 K CB -0.137 nan 32.500 nan 0.000 1.252 31 K HN 0.780 nan 8.250 nan 0.000 0.471 35 W N 1.532 122.783 121.300 -0.081 0.000 2.512 35 W HA 0.636 5.297 4.660 0.002 0.000 0.335 35 W C 0.165 176.635 176.519 -0.082 0.000 1.088 35 W CA 0.066 57.351 57.345 -0.099 0.000 1.236 35 W CB 2.060 31.462 29.460 -0.098 0.000 1.307 35 W HN 0.600 nan 8.180 nan 0.000 0.567 36 T N -0.877 113.762 114.554 0.141 0.000 2.886 36 T HA 0.402 4.754 4.350 0.002 0.000 0.292 36 T C -0.722 174.021 174.700 0.072 0.000 1.012 36 T CA -1.119 61.022 62.100 0.069 0.000 0.982 36 T CB 1.461 70.336 68.868 0.012 0.000 1.018 36 T HN 0.459 nan 8.240 nan 0.000 0.451 37 Q N 2.087 121.921 119.800 0.056 0.000 2.297 37 Q HA 0.314 4.655 4.340 0.002 0.000 0.267 37 Q C 0.600 176.644 176.000 0.073 0.000 1.006 37 Q CA -0.279 55.555 55.803 0.051 0.000 0.896 37 Q CB 1.070 29.827 28.738 0.032 0.000 1.186 37 Q HN 0.663 nan 8.270 nan 0.000 0.392 38 L N 2.002 123.287 121.223 0.103 0.000 2.286 38 L HA 0.178 4.519 4.340 0.002 0.000 0.203 38 L C 0.533 177.501 176.870 0.163 0.000 1.068 38 L CA 0.342 55.286 54.840 0.174 0.000 0.811 38 L CB 0.275 42.489 42.059 0.258 0.000 0.989 38 L HN 0.582 nan 8.230 nan 0.000 0.467 39 N N -1.894 116.878 118.700 0.120 0.000 2.859 39 N HA 0.293 5.035 4.740 0.002 0.000 0.250 39 N C -1.501 174.025 175.510 0.027 0.000 1.341 39 N CA -0.297 52.800 53.050 0.080 0.000 0.881 39 N CB 2.036 40.587 38.487 0.107 0.000 1.516 39 N HN -0.280 nan 8.380 nan 0.000 0.503 40 T N 0.380 114.939 114.554 0.009 0.000 2.879 40 T HA 0.796 5.147 4.350 0.002 0.000 0.290 40 T C -0.223 174.464 174.700 -0.021 0.000 0.993 40 T CA -0.628 61.452 62.100 -0.033 0.000 0.975 40 T CB 1.372 70.224 68.868 -0.028 0.000 0.981 40 T HN 0.577 nan 8.240 nan 0.000 0.439 41 G N 1.021 109.775 108.800 -0.078 0.000 2.730 41 G HA2 0.685 4.647 3.960 0.002 0.000 0.289 41 G HA3 0.685 4.647 3.960 0.002 0.000 0.289 41 G C -1.641 173.166 174.900 -0.154 0.000 1.341 41 G CA -0.616 44.469 45.100 -0.025 0.000 0.932 41 G HN 0.707 nan 8.290 nan 0.000 0.481 42 H N 0.034 119.100 119.070 -0.007 0.000 2.589 42 H HA 0.340 4.897 4.556 0.002 0.000 0.351 42 H C -0.080 175.250 175.328 0.003 0.000 1.074 42 H CA -0.386 55.660 56.048 -0.004 0.000 1.203 42 H CB 1.959 31.721 29.762 0.001 0.000 1.558 42 H HN 0.715 nan 8.280 nan 0.000 0.522 43 T N 0.658 115.266 114.554 0.090 0.000 2.928 43 T HA 0.019 4.370 4.350 0.002 0.000 0.305 43 T C 0.532 175.272 174.700 0.067 0.000 1.035 43 T CA -0.834 61.304 62.100 0.062 0.000 1.145 43 T CB 0.555 69.437 68.868 0.023 0.000 0.963 43 T HN 0.575 nan 8.240 nan 0.000 0.545 44 D N 2.404 122.837 120.400 0.055 0.000 2.425 44 D HA 0.108 4.750 4.640 0.002 0.000 0.274 44 D C 1.382 177.704 176.300 0.036 0.000 1.242 44 D CA -0.530 53.496 54.000 0.044 0.000 1.060 44 D CB 0.099 40.921 40.800 0.037 0.000 1.112 44 D HN 0.539 nan 8.370 nan 0.000 0.561 45 Q N -0.916 118.901 119.800 0.030 0.000 2.181 45 Q HA -0.074 4.268 4.340 0.002 0.000 0.205 45 Q C 0.474 176.489 176.000 0.025 0.000 0.980 45 Q CA 1.664 57.484 55.803 0.027 0.000 0.862 45 Q CB -0.198 28.553 28.738 0.021 0.000 0.905 45 Q HN 0.437 nan 8.270 nan 0.000 0.429 46 D N -1.108 119.305 120.400 0.021 0.000 2.358 46 D HA 0.181 4.823 4.640 0.002 0.000 0.224 46 D C 0.534 176.848 176.300 0.024 0.000 1.123 46 D CA 0.634 54.643 54.000 0.015 0.000 0.833 46 D CB 0.310 41.110 40.800 0.001 0.000 0.946 46 D HN 0.347 nan 8.370 nan 0.000 0.505 47 G N 1.516 110.334 108.800 0.031 0.000 2.179 47 G HA2 -0.347 3.614 3.960 0.002 0.000 0.257 47 G HA3 -0.347 3.614 3.960 0.002 0.000 0.257 47 G C 0.277 175.225 174.900 0.080 0.000 1.010 47 G CA -0.038 45.082 45.100 0.034 0.000 0.736 47 G HN 0.321 nan 8.290 nan 0.000 0.513 48 R N -0.896 119.650 120.500 0.078 0.000 2.664 48 R HA 0.734 5.075 4.340 0.002 0.000 0.286 48 R C -0.142 176.210 176.300 0.088 0.000 0.967 48 R CA -0.923 55.243 56.100 0.110 0.000 0.933 48 R CB 1.506 31.856 30.300 0.083 0.000 1.146 48 R HN 0.198 nan 8.270 nan 0.000 0.468 49 I N 2.680 123.309 120.570 0.098 0.000 2.495 49 I HA 0.181 4.353 4.170 0.002 0.000 0.277 49 I C 0.778 176.938 176.117 0.072 0.000 1.045 49 I CA -0.384 60.956 61.300 0.068 0.000 1.135 49 I CB 1.560 39.586 38.000 0.043 0.000 1.241 49 I HN 0.514 nan 8.210 nan 0.000 0.469 50 K N 3.677 124.116 120.400 0.065 0.000 2.057 50 K HA 0.056 4.377 4.320 0.002 0.000 0.207 50 K C 0.832 177.445 176.600 0.021 0.000 1.049 50 K CA 1.028 57.357 56.287 0.071 0.000 0.931 50 K CB 0.159 32.698 32.500 0.065 0.000 0.714 50 K HN 0.623 nan 8.250 nan 0.000 0.440 51 A N 1.061 123.880 122.820 -0.001 0.000 2.409 51 A HA 0.256 4.577 4.320 0.002 0.000 0.300 51 A C 0.219 177.801 177.584 -0.004 0.000 1.273 51 A CA -0.483 51.532 52.037 -0.036 0.000 0.774 51 A CB 0.832 19.789 19.000 -0.072 0.000 1.144 51 A HN 0.102 nan 8.150 nan 0.000 0.472 52 L N 2.580 123.835 121.223 0.055 0.000 2.095 52 L HA 0.157 4.499 4.340 0.002 0.000 0.204 52 L C 0.981 177.936 176.870 0.141 0.000 1.080 52 L CA 1.190 56.086 54.840 0.093 0.000 0.759 52 L CB -0.514 41.597 42.059 0.087 0.000 0.914 52 L HN 0.842 nan 8.230 nan 0.000 0.439 53 W N 1.738 123.011 121.300 -0.045 0.000 5.566 53 W HA -0.185 4.477 4.660 0.003 0.000 0.432 53 W C -2.080 174.388 176.519 -0.085 0.000 1.749 53 W CA -0.182 57.125 57.345 -0.063 0.000 0.922 53 W CB -1.061 28.352 29.460 -0.079 0.000 2.934 53 W HN 0.160 nan 8.180 nan 0.000 1.206 54 P HA 0.018 nan 4.420 nan 0.000 0.274 54 P C -0.185 176.833 177.300 -0.470 0.000 1.256 54 P CA 0.215 63.098 63.100 -0.361 0.000 0.795 54 P CB 0.464 31.980 31.700 -0.306 0.000 1.038 55 E N 1.234 121.280 120.200 -0.255 0.000 2.311 55 E HA -0.025 4.326 4.350 0.002 0.000 0.247 55 E C -0.520 175.975 176.600 -0.175 0.000 1.215 55 E CA 0.641 56.946 56.400 -0.159 0.000 0.957 55 E CB -0.411 29.229 29.700 -0.100 0.000 1.020 55 E HN 0.207 nan 8.360 nan 0.000 0.461 56 K N 1.762 122.081 120.400 -0.135 0.000 2.556 56 K HA 0.472 4.794 4.320 0.002 0.000 0.274 56 K C -1.150 175.568 176.600 0.196 0.000 0.966 56 K CA -0.907 55.337 56.287 -0.072 0.000 0.865 56 K CB 1.740 34.048 32.500 -0.320 0.000 1.444 56 K HN 0.431 nan 8.250 nan 0.000 0.433 57 A N 1.065 123.983 122.820 0.162 0.000 2.498 57 A HA 0.545 4.866 4.320 0.002 0.000 0.239 57 A C -0.472 177.309 177.584 0.328 0.000 1.068 57 A CA 0.403 52.560 52.037 0.200 0.000 0.766 57 A CB 0.099 19.171 19.000 0.120 0.000 1.003 57 A HN 0.668 nan 8.150 nan 0.000 0.497 58 A N 1.028 123.991 122.820 0.239 0.000 2.498 58 A HA 0.797 5.118 4.320 0.002 0.000 0.298 58 A C 0.017 177.649 177.584 0.080 0.000 1.075 58 A CA -0.063 52.072 52.037 0.164 0.000 0.714 58 A CB 1.063 20.026 19.000 -0.062 0.000 1.299 58 A HN 2.295 nan 8.150 nan 0.000 0.407 59 A N 2.331 125.190 122.820 0.066 0.000 2.363 59 A HA 0.710 5.031 4.320 0.002 0.000 0.270 59 A C -2.181 175.422 177.584 0.031 0.000 1.121 59 A CA -1.349 50.708 52.037 0.032 0.000 0.800 59 A CB -0.414 18.586 19.000 -0.001 0.000 1.052 59 A HN 0.609 nan 8.150 nan 0.000 0.493 60 P HA 0.493 nan 4.420 nan 0.000 0.272 60 P C 0.402 177.632 177.300 -0.116 0.000 1.230 60 P CA 0.745 63.816 63.100 -0.049 0.000 0.788 60 P CB 1.050 32.731 31.700 -0.032 0.000 0.949 61 G N 0.674 109.314 108.800 -0.268 0.000 2.340 61 G HA2 0.029 3.991 3.960 0.002 0.000 0.282 61 G HA3 0.029 3.991 3.960 0.002 0.000 0.282 61 G C -1.879 172.836 174.900 -0.309 0.000 1.312 61 G CA -0.729 44.215 45.100 -0.259 0.000 0.942 61 G HN 0.437 nan 8.290 nan 0.000 0.495 62 D N 0.381 120.658 120.400 -0.205 0.000 2.308 62 D HA 0.623 5.265 4.640 0.002 0.000 0.251 62 D C -0.553 175.529 176.300 -0.364 0.000 1.127 62 D CA 0.659 54.587 54.000 -0.120 0.000 0.876 62 D CB 0.989 41.770 40.800 -0.031 0.000 1.176 62 D HN 0.299 nan 8.370 nan 0.000 0.446 63 Y N 0.478 120.580 120.300 -0.331 0.000 2.633 63 Y HA 0.546 5.097 4.550 0.002 0.000 0.339 63 Y C 0.454 175.932 175.900 -0.704 0.000 1.045 63 Y CA -1.053 56.729 58.100 -0.530 0.000 1.098 63 Y CB 1.970 39.843 38.460 -0.978 0.000 1.296 63 Y HN 0.119 nan 8.280 nan 0.000 0.494 64 R N 0.939 121.178 120.500 -0.436 0.000 2.584 64 R HA 0.700 5.041 4.340 0.002 0.000 0.276 64 R C -2.236 173.927 176.300 -0.229 0.000 1.046 64 R CA -0.801 55.016 56.100 -0.471 0.000 0.906 64 R CB 1.762 31.539 30.300 -0.872 0.000 1.215 64 R HN 0.557 nan 8.270 nan 0.000 0.449 65 V N 2.092 121.948 119.914 -0.096 0.000 2.495 65 V HA 0.630 4.751 4.120 0.002 0.000 0.298 65 V C -0.192 175.666 176.094 -0.394 0.000 1.031 65 V CA -0.753 61.400 62.300 -0.244 0.000 0.871 65 V CB 1.633 33.272 31.823 -0.306 0.000 0.988 65 V HN 0.651 nan 8.190 nan 0.000 0.432 66 I N 4.962 125.275 120.570 -0.428 0.000 2.354 66 I HA 0.424 4.596 4.170 0.002 0.000 0.286 66 I C -0.837 175.041 176.117 -0.398 0.000 1.007 66 I CA -0.191 60.907 61.300 -0.336 0.000 1.167 66 I CB 1.197 39.057 38.000 -0.233 0.000 1.320 66 I HN 0.540 nan 8.210 nan 0.000 0.458 67 F N 5.375 125.217 119.950 -0.181 0.000 2.438 67 F HA 0.222 4.751 4.527 0.002 0.000 0.360 67 F C 0.980 176.681 175.800 -0.165 0.000 1.118 67 F CA -0.606 57.277 58.000 -0.195 0.000 1.164 67 F CB 0.432 39.282 39.000 -0.250 0.000 1.131 67 F HN 0.290 nan 8.300 nan 0.000 0.527 68 K N 1.829 122.224 120.400 -0.009 0.000 2.449 68 K HA 0.030 4.351 4.320 0.002 0.000 0.237 68 K C 1.297 177.916 176.600 0.032 0.000 1.265 68 K CA 0.033 56.318 56.287 -0.004 0.000 1.193 68 K CB -0.574 31.906 32.500 -0.033 0.000 1.515 68 K HN 0.663 nan 8.250 nan 0.000 0.259 69 T N -3.856 110.725 114.554 0.046 0.000 3.067 69 T HA 0.002 4.354 4.350 0.002 0.000 0.261 69 T C 1.937 176.748 174.700 0.185 0.000 1.110 69 T CA 0.589 62.718 62.100 0.049 0.000 1.113 69 T CB 0.217 69.095 68.868 0.017 0.000 0.917 69 T HN 0.317 nan 8.240 nan 0.000 0.499 70 G N 1.082 109.992 108.800 0.185 0.000 2.421 70 G HA2 -0.093 3.868 3.960 0.002 0.000 0.216 70 G HA3 -0.093 3.868 3.960 0.002 0.000 0.216 70 G C 1.908 176.905 174.900 0.162 0.000 1.171 70 G CA 1.146 46.367 45.100 0.202 0.000 0.775 70 G HN 0.728 nan 8.290 nan 0.000 0.543 71 Q N -0.204 119.665 119.800 0.115 0.000 2.224 71 Q HA -0.054 4.287 4.340 0.002 0.000 0.203 71 Q C 2.207 178.263 176.000 0.095 0.000 0.970 71 Q CA 1.531 57.390 55.803 0.093 0.000 0.865 71 Q CB -0.884 27.902 28.738 0.079 0.000 0.922 71 Q HN 0.724 nan 8.270 nan 0.000 0.445 72 Y N -0.337 119.928 120.300 -0.057 0.000 2.145 72 Y HA -0.097 4.454 4.550 0.002 0.000 0.286 72 Y C 1.938 177.748 175.900 -0.150 0.000 1.145 72 Y CA 1.925 59.927 58.100 -0.162 0.000 1.148 72 Y CB -0.304 37.956 38.460 -0.334 0.000 0.981 72 Y HN 0.330 nan 8.280 nan 0.000 0.507 73 F N -0.235 119.664 119.950 -0.085 0.000 2.325 73 F HA -0.098 4.430 4.527 0.002 0.000 0.299 73 F C 2.690 178.420 175.800 -0.117 0.000 1.090 73 F CA 1.094 58.990 58.000 -0.172 0.000 1.392 73 F CB -0.522 38.462 39.000 -0.027 0.000 1.053 73 F HN 0.023 nan 8.300 nan 0.000 0.521 74 E N 0.303 120.568 120.200 0.108 0.000 2.077 74 E HA -0.192 4.160 4.350 0.002 0.000 0.193 74 E C 2.275 178.883 176.600 0.014 0.000 0.989 74 E CA 1.298 57.734 56.400 0.061 0.000 0.800 74 E CB -0.505 29.231 29.700 0.061 0.000 0.746 74 E HN 0.540 nan 8.360 nan 0.000 0.452 75 S N -0.368 115.318 115.700 -0.024 0.000 2.453 75 S HA 0.012 4.483 4.470 0.002 0.000 0.231 75 S C 1.790 176.352 174.600 -0.063 0.000 1.005 75 S CA 0.905 59.082 58.200 -0.039 0.000 0.949 75 S CB -0.275 62.902 63.200 -0.038 0.000 0.774 75 S HN 0.411 nan 8.310 nan 0.000 0.510 76 K N 0.456 120.797 120.400 -0.099 0.000 2.404 76 K HA 0.243 4.565 4.320 0.002 0.000 0.194 76 K C -0.279 176.315 176.600 -0.010 0.000 1.023 76 K CA -0.166 56.075 56.287 -0.076 0.000 1.094 76 K CB 0.076 32.496 32.500 -0.133 0.000 0.841 76 K HN 0.068 nan 8.250 nan 0.000 0.523 77 K N 1.060 121.463 120.400 0.005 0.000 3.096 77 K HA -0.154 4.167 4.320 0.002 0.000 0.266 77 K C -1.172 175.445 176.600 0.029 0.000 1.043 77 K CA 0.532 56.831 56.287 0.020 0.000 0.758 77 K CB -1.510 30.998 32.500 0.013 0.000 1.260 77 K HN 0.174 nan 8.250 nan 0.000 0.481 78 L N -0.299 120.954 121.223 0.050 0.000 2.346 78 L HA 0.336 4.677 4.340 0.002 0.000 0.276 78 L C 0.224 177.083 176.870 -0.019 0.000 1.006 78 L CA -1.057 53.797 54.840 0.023 0.000 0.817 78 L CB 1.993 44.077 42.059 0.043 0.000 1.272 78 L HN -0.037 nan 8.230 nan 0.000 0.421 79 D N 0.069 120.438 120.400 -0.051 0.000 2.339 79 D HA 0.429 5.071 4.640 0.002 0.000 0.245 79 D C -0.017 176.075 176.300 -0.346 0.000 1.115 79 D CA 0.055 54.009 54.000 -0.077 0.000 0.917 79 D CB 2.106 42.939 40.800 0.056 0.000 1.192 79 D HN 0.638 nan 8.370 nan 0.000 0.428 80 T N -0.385 113.914 114.554 -0.426 0.000 2.889 80 T HA 0.256 4.608 4.350 0.002 0.000 0.315 80 T C -0.153 174.176 174.700 -0.618 0.000 1.291 80 T CA -0.610 61.036 62.100 -0.755 0.000 1.028 80 T CB 1.261 69.907 68.868 -0.369 0.000 1.235 80 T HN 0.258 nan 8.240 nan 0.000 0.491 81 F N 2.511 121.788 119.950 -1.122 0.000 2.367 81 F HA 0.441 4.969 4.527 0.002 0.000 0.298 81 F C -0.030 175.376 175.800 -0.658 0.000 1.094 81 F CA -0.262 57.226 58.000 -0.853 0.000 1.409 81 F CB -0.042 38.326 39.000 -1.053 0.000 1.064 81 F HN 0.476 nan 8.300 nan 0.000 0.528 82 F N 1.632 121.571 119.950 -0.018 0.000 2.427 82 F HA 0.362 4.891 4.527 0.002 0.000 0.346 82 F C -1.306 174.489 175.800 -0.010 0.000 1.120 82 F CA -2.350 55.623 58.000 -0.045 0.000 1.033 82 F CB 0.420 39.449 39.000 0.049 0.000 1.126 82 F HN -0.275 nan 8.300 nan 0.000 0.462 83 P HA -0.081 nan 4.420 nan 0.000 0.222 83 P C -0.483 176.874 177.300 0.095 0.000 1.153 83 P CA 1.191 64.339 63.100 0.080 0.000 0.798 83 P CB 0.441 32.158 31.700 0.029 0.000 0.796 84 E N -1.334 118.925 120.200 0.098 0.000 2.422 84 E HA 0.484 4.836 4.350 0.002 0.000 0.280 84 E C -1.453 175.147 176.600 -0.000 0.000 1.091 84 E CA -0.945 55.484 56.400 0.049 0.000 0.849 84 E CB 0.517 30.220 29.700 0.004 0.000 1.353 84 E HN -0.173 nan 8.360 nan 0.000 0.449 85 I N 1.650 122.174 120.570 -0.075 0.000 2.420 85 I HA 0.342 4.514 4.170 0.002 0.000 0.282 85 I C -2.432 173.643 176.117 -0.070 0.000 1.019 85 I CA -2.157 59.012 61.300 -0.219 0.000 1.130 85 I CB 1.890 39.513 38.000 -0.628 0.000 1.262 85 I HN 0.282 nan 8.210 nan 0.000 0.454 86 P HA 0.280 nan 4.420 nan 0.000 0.290 86 P C -0.809 176.482 177.300 -0.015 0.000 1.276 86 P CA -0.425 62.620 63.100 -0.093 0.000 0.808 86 P CB 2.032 33.643 31.700 -0.148 0.000 0.966 87 V N 3.324 123.246 119.914 0.014 0.000 2.409 87 V HA 0.253 4.375 4.120 0.002 0.000 0.290 87 V C 0.314 176.484 176.094 0.127 0.000 1.017 87 V CA -0.539 61.839 62.300 0.130 0.000 0.841 87 V CB 1.287 33.264 31.823 0.258 0.000 1.003 87 V HN 0.485 nan 8.190 nan 0.000 0.426 88 E N 4.766 125.010 120.200 0.074 0.000 2.259 88 E HA 0.614 4.966 4.350 0.002 0.000 0.281 88 E C -1.112 175.618 176.600 0.217 0.000 1.027 88 E CA -0.209 56.204 56.400 0.022 0.000 0.838 88 E CB 1.510 31.225 29.700 0.026 0.000 1.066 88 E HN 0.622 nan 8.360 nan 0.000 0.401 89 F N -0.189 119.818 119.950 0.094 0.000 2.613 89 F HA 0.489 5.017 4.527 0.002 0.000 0.310 89 F C -0.921 174.972 175.800 0.155 0.000 1.085 89 F CA -1.323 56.737 58.000 0.100 0.000 0.945 89 F CB 1.095 40.112 39.000 0.028 0.000 1.298 89 F HN 0.349 nan 8.300 nan 0.000 0.455 90 H N 1.892 121.081 119.070 0.198 0.000 2.466 90 H HA 0.738 5.295 4.556 0.002 0.000 0.338 90 H C -1.507 173.879 175.328 0.097 0.000 1.091 90 H CA -0.747 55.366 56.048 0.109 0.000 1.207 90 H CB 1.494 31.301 29.762 0.075 0.000 1.466 90 H HN 0.739 nan 8.280 nan 0.000 0.493 91 I N 4.574 124.888 120.570 -0.427 0.000 2.382 91 I HA 0.139 4.311 4.170 0.002 0.000 0.286 91 I C 0.546 176.456 176.117 -0.346 0.000 1.002 91 I CA -0.128 60.959 61.300 -0.354 0.000 1.135 91 I CB 1.945 39.673 38.000 -0.453 0.000 1.288 91 I HN 0.762 nan 8.210 nan 0.000 0.448 92 S N 3.694 119.363 115.700 -0.052 0.000 2.545 92 S HA 0.204 4.675 4.470 0.002 0.000 0.232 92 S C 0.741 175.393 174.600 0.087 0.000 1.070 92 S CA -0.175 58.058 58.200 0.055 0.000 0.923 92 S CB 0.020 63.332 63.200 0.187 0.000 0.806 92 S HN 0.468 nan 8.310 nan 0.000 0.506 93 K N 3.234 123.725 120.400 0.152 0.000 2.257 93 K HA 0.264 4.586 4.320 0.002 0.000 0.270 93 K C 0.514 177.242 176.600 0.213 0.000 1.098 93 K CA 0.138 56.525 56.287 0.167 0.000 0.943 93 K CB 0.753 33.355 32.500 0.170 0.000 1.316 93 K HN 0.461 nan 8.250 nan 0.000 0.447 94 T N -1.368 113.263 114.554 0.130 0.000 3.148 94 T HA -0.094 4.257 4.350 0.002 0.000 0.253 94 T C 1.144 175.930 174.700 0.143 0.000 1.134 94 T CA 0.672 62.842 62.100 0.116 0.000 1.051 94 T CB -0.380 68.525 68.868 0.060 0.000 0.959 94 T HN 0.579 nan 8.240 nan 0.000 0.525 95 N N 0.620 119.397 118.700 0.129 0.000 2.457 95 N HA 0.005 4.746 4.740 0.002 0.000 0.180 95 N C 0.510 176.074 175.510 0.091 0.000 1.050 95 N CA -0.007 53.102 53.050 0.098 0.000 0.906 95 N CB -0.130 38.398 38.487 0.068 0.000 0.968 95 N HN 0.493 nan 8.380 nan 0.000 0.445 96 E N -0.085 120.174 120.200 0.100 0.000 2.318 96 E HA 0.038 4.390 4.350 0.002 0.000 0.265 96 E C -0.972 175.613 176.600 -0.025 0.000 1.069 96 E CA -0.612 55.758 56.400 -0.049 0.000 0.893 96 E CB 1.002 30.519 29.700 -0.305 0.000 1.076 96 E HN 0.344 nan 8.360 nan 0.000 0.414 97 H N 1.191 120.149 119.070 -0.187 0.000 2.668 97 H HA 0.149 4.706 4.556 0.002 0.000 0.303 97 H C -1.236 173.910 175.328 -0.304 0.000 1.074 97 H CA -0.484 55.479 56.048 -0.141 0.000 1.406 97 H CB 0.278 29.988 29.762 -0.086 0.000 1.442 97 H HN 0.366 nan 8.280 nan 0.000 0.482 98 Y N 4.174 124.574 120.300 0.167 0.000 2.328 98 Y HA 0.200 4.751 4.550 0.002 0.000 0.337 98 Y C 0.017 175.865 175.900 -0.087 0.000 0.966 98 Y CA -0.747 57.357 58.100 0.006 0.000 1.136 98 Y CB 0.847 39.230 38.460 -0.128 0.000 1.170 98 Y HN 0.644 nan 8.280 nan 0.000 0.470 99 H N 3.183 122.300 119.070 0.078 0.000 2.488 99 H HA 0.419 4.976 4.556 0.002 0.000 0.322 99 H C -0.882 174.357 175.328 -0.147 0.000 1.078 99 H CA -0.486 55.560 56.048 -0.003 0.000 1.260 99 H CB 1.821 31.569 29.762 -0.024 0.000 1.425 99 H HN 0.374 nan 8.280 nan 0.000 0.471 100 V N 6.460 126.308 119.914 -0.111 0.000 2.266 100 V HA 0.180 4.302 4.120 0.002 0.000 0.266 100 V C -2.285 173.661 176.094 -0.247 0.000 1.036 100 V CA -1.615 60.537 62.300 -0.246 0.000 0.828 100 V CB 0.583 32.212 31.823 -0.323 0.000 1.081 100 V HN 0.569 nan 8.190 nan 0.000 0.449 101 P HA 0.418 nan 4.420 nan 0.000 0.276 101 P C -0.843 176.070 177.300 -0.646 0.000 1.244 101 P CA -0.525 62.115 63.100 -0.767 0.000 0.801 101 P CB 1.217 32.295 31.700 -1.037 0.000 1.006 102 L N 2.330 123.170 121.223 -0.638 0.000 2.376 102 L HA 0.402 4.743 4.340 0.002 0.000 0.275 102 L C -1.299 175.377 176.870 -0.323 0.000 0.987 102 L CA -0.367 54.117 54.840 -0.592 0.000 0.828 102 L CB 0.909 42.267 42.059 -1.167 0.000 1.249 102 L HN 0.168 nan 8.230 nan 0.000 0.409 103 L N 6.343 127.497 121.223 -0.114 0.000 2.259 103 L HA 0.393 4.734 4.340 0.002 0.000 0.288 103 L C -0.475 176.416 176.870 0.035 0.000 1.051 103 L CA -0.227 54.614 54.840 0.001 0.000 0.824 103 L CB 0.904 43.015 42.059 0.088 0.000 1.206 103 L HN 0.502 nan 8.230 nan 0.000 0.429 104 L N 3.162 124.401 121.223 0.028 0.000 2.265 104 L HA 0.477 4.818 4.340 0.002 0.000 0.289 104 L C -0.224 176.801 176.870 0.258 0.000 1.033 104 L CA 0.112 55.018 54.840 0.111 0.000 0.814 104 L CB 1.607 43.676 42.059 0.017 0.000 1.203 104 L HN 0.646 nan 8.230 nan 0.000 0.423 105 S N 2.301 118.191 115.700 0.317 0.000 2.689 105 S HA 0.322 4.794 4.470 0.002 0.000 0.306 105 S C 0.527 175.308 174.600 0.302 0.000 1.104 105 S CA -0.677 57.706 58.200 0.306 0.000 0.973 105 S CB 2.129 65.470 63.200 0.236 0.000 1.121 105 S HN 0.635 nan 8.310 nan 0.000 0.523 106 Q N -0.303 119.508 119.800 0.019 0.000 2.124 106 Q HA -0.099 4.243 4.340 0.002 0.000 0.202 106 Q C -0.038 175.776 176.000 -0.310 0.000 0.977 106 Q CA 1.701 57.242 55.803 -0.436 0.000 0.850 106 Q CB -0.102 28.345 28.738 -0.486 0.000 0.901 106 Q HN 0.691 nan 8.270 nan 0.000 0.429 107 Y N -1.188 119.164 120.300 0.088 0.000 2.715 107 Y HA 0.469 5.021 4.550 0.002 0.000 0.255 107 Y C 0.269 176.331 175.900 0.271 0.000 1.139 107 Y CA -0.373 57.742 58.100 0.025 0.000 1.151 107 Y CB 1.559 39.923 38.460 -0.160 0.000 1.201 107 Y HN -0.019 nan 8.280 nan 0.000 0.556 108 G N -0.108 109.100 108.800 0.681 0.000 2.579 108 G HA2 0.483 4.445 3.960 0.002 0.000 0.292 108 G HA3 0.483 4.445 3.960 0.002 0.000 0.292 108 G C -2.040 173.110 174.900 0.417 0.000 1.484 108 G CA -0.765 44.647 45.100 0.521 0.000 0.813 108 G HN 0.046 nan 8.290 nan 0.000 0.515 109 Y N -1.710 118.649 120.300 0.099 0.000 2.689 109 Y HA 0.847 5.398 4.550 0.002 0.000 0.333 109 Y C -0.622 175.264 175.900 -0.022 0.000 1.208 109 Y CA -1.435 56.648 58.100 -0.028 0.000 1.055 109 Y CB 1.145 39.480 38.460 -0.209 0.000 1.304 109 Y HN 0.645 nan 8.280 nan 0.000 0.455 110 S N 0.732 116.547 115.700 0.192 0.000 2.536 110 S HA 0.767 5.238 4.470 0.002 0.000 0.287 110 S C -1.138 173.587 174.600 0.207 0.000 1.101 110 S CA -0.687 57.603 58.200 0.151 0.000 0.950 110 S CB 2.000 65.270 63.200 0.117 0.000 1.056 110 S HN 0.881 nan 8.310 nan 0.000 0.481 111 T N 1.721 116.406 114.554 0.218 0.000 2.883 111 T HA 0.821 5.172 4.350 0.002 0.000 0.301 111 T C -2.055 172.787 174.700 0.236 0.000 1.158 111 T CA -0.505 61.667 62.100 0.120 0.000 1.007 111 T CB 1.006 69.894 68.868 0.034 0.000 1.186 111 T HN 0.700 nan 8.240 nan 0.000 0.499 112 Y N -0.318 119.984 120.300 0.002 0.000 2.779 112 Y HA 0.621 5.173 4.550 0.002 0.000 0.340 112 Y C -0.911 174.993 175.900 0.008 0.000 1.252 112 Y CA -1.458 56.650 58.100 0.013 0.000 1.072 112 Y CB 0.721 39.185 38.460 0.006 0.000 1.343 112 Y HN 0.618 nan 8.280 nan 0.000 0.450 113 R N 0.446 121.055 120.500 0.181 0.000 2.265 113 R HA 0.470 4.811 4.340 0.002 0.000 0.314 113 R C 0.545 176.980 176.300 0.226 0.000 1.053 113 R CA 0.424 56.595 56.100 0.117 0.000 0.931 113 R CB 0.933 31.325 30.300 0.153 0.000 1.024 113 R HN 1.108 nan 8.270 nan 0.000 0.457 114 G N 1.787 110.655 108.800 0.114 0.000 3.126 114 G HA2 0.010 3.971 3.960 0.002 0.000 0.224 114 G HA3 0.010 3.971 3.960 0.002 0.000 0.224 114 G C 0.010 174.938 174.900 0.046 0.000 1.142 114 G CA -0.098 45.103 45.100 0.169 0.000 0.759 114 G HN 0.520 nan 8.290 nan 0.000 0.550 115 S N 0.000 115.723 115.700 0.038 0.000 2.498 115 S HA 0.000 4.471 4.470 0.002 0.000 0.327 115 S CA 0.000 58.243 58.200 0.072 0.000 1.107 115 S CB 0.000 63.201 63.200 0.001 0.000 0.593 115 S HN 0.000 nan 8.310 nan 0.000 0.517